Size-dependent error of the density functional theory ionization potential in vacuum and solution

Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent wo...

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Veröffentlicht in:	The Journal of chemical physics 2015-12, Vol.143 (24), p.244105-244105
Hauptverfasser:	Sosa Vazquez, Xochitl A, Isborn, Christine M
Format:	Artikel
Sprache:	eng
Schlagworte:	Cation exchanging CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Computational chemistry Continuum modeling Density functional theory Electron density exact exchange ionization Ionization potentials polarization single molecule techniques size-dependent error Solvation Solvents
Online-Zugang:	Volltext
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